N-[(1S,5R)-9-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-9-azabicyclo[3.3.1]nonan-3-yl]cyclopropanecarboxamide

C23H28FN3O2 — CID 166617095

IUPACN-[(1S,5R)-9-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-9-azabicyclo[3.3.1]nonan-3-yl]cyclopropanecarboxamide
SMILESCc1oc(-c2ccccc2F)nc1CN1[C@@H]2CCC[C@H]1CC(NC(=O)C1CC1)C2
InChIInChI=1S/C23H28FN3O2/c1-14-21(26-23(29-14)19-7-2-3-8-20(19)24)13-27-17-5-4-6-18(27)12-16(11-17)25-22(28)15-9-10-15/h2-3,7-8,15-18H,4-6,9-13H2,1H3,(H,25,28)/t16?,17-,18+
InChIKeyKBDANFVSIFJUOV-AYHJJNSGSA-N
MW397.49 g/mol
LogP4.20
Rot. Bonds5

About N-[(1S,5R)-9-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-9-azabicyclo[3.3.1]nonan-3-yl]cyclopropanecarboxamide

N-[(1S,5R)-9-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-9-azabicyclo[3.3.1]nonan-3-yl]cyclopropanecarboxamide (PubChem CID 166617095) has the molecular formula C23H28FN3O2 and a molecular weight of 397.49 g/mol. Its IUPAC name is N-[(1S,5R)-9-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-9-azabicyclo[3.3.1]nonan-3-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[(1S,5R)-9-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-9-azabicyclo[3.3.1]nonan-3-yl]cyclopropanecarboxamide
PubChem CID166617095
Molecular FormulaC23H28FN3O2
Molecular Weight397.49 g/mol
Exact Mass397.22
IUPAC NameN-[(1S,5R)-9-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-9-azabicyclo[3.3.1]nonan-3-yl]cyclopropanecarboxamide
SMILESCc1oc(-c2ccccc2F)nc1CN1[C@@H]2CCC[C@H]1CC(NC(=O)C1CC1)C2
InChIInChI=1S/C23H28FN3O2/c1-14-21(26-23(29-14)19-7-2-3-8-20(19)24)13-27-17-5-4-6-18(27)12-16(11-17)25-22(28)15-9-10-15/h2-3,7-8,15-18H,4-6,9-13H2,1H3,(H,25,28)/t16?,17-,18+
InChIKeyKBDANFVSIFJUOV-AYHJJNSGSA-N
XLogP4.20
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.49
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,5R)-9-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-9-azabicyclo[3.3.1]nonan-3-yl]cyclopropanecarboxamide?
The IUPAC name of N-[(1S,5R)-9-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-9-azabicyclo[3.3.1]nonan-3-yl]cyclopropanecarboxamide (CID 166617095) is N-[(1S,5R)-9-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-9-azabicyclo[3.3.1]nonan-3-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[(1S,5R)-9-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-9-azabicyclo[3.3.1]nonan-3-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[(1S,5R)-9-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-9-azabicyclo[3.3.1]nonan-3-yl]cyclopropanecarboxamide is Cc1oc(-c2ccccc2F)nc1CN1[C@@H]2CCC[C@H]1CC(NC(=O)C1CC1)C2.
What is the InChIKey of N-[(1S,5R)-9-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-9-azabicyclo[3.3.1]nonan-3-yl]cyclopropanecarboxamide?
The InChIKey is KBDANFVSIFJUOV-AYHJJNSGSA-N. The full InChI is InChI=1S/C23H28FN3O2/c1-14-21(26-23(29-14)19-7-2-3-8-20(19)24)13-27-17-5-4-6-18(27)12-16(11-17)25-22(28)15-9-10-15/h2-3,7-8,15-18H,4-6,9-13H2,1H3,(H,25,28)/t16?,17-,18+.
What are the key properties of N-[(1S,5R)-9-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-9-azabicyclo[3.3.1]nonan-3-yl]cyclopropanecarboxamide?
N-[(1S,5R)-9-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-9-azabicyclo[3.3.1]nonan-3-yl]cyclopropanecarboxamide has a molecular weight of 397.49 g/mol, XLogP of 4.20, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,5R)-9-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-9-azabicyclo[3.3.1]nonan-3-yl]cyclopropanecarboxamide is sourced from PubChem (CID 166617095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).